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High-performance descriptor for magnetic materials : Accurate discrimination of magnetic structure
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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11
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Physical Review B, Volume 108, issue 1, pp. 1-11
Abstract
The magnetic structure is crucial in determining the physical properties inherent in magnetic compounds. We present an adequate descriptor for magnetic structure with proper magnetic symmetry and high discrimination performance, which does not depend on artificial choices for coordinate origin, axis, and magnetic unit cell in crystal. We extend the formalism called "smooth overlap of atomic positions"(SOAP), providing a numerical representation of atomic configurations to that of magnetic moment configurations. We introduce the descriptor in terms of the vector spherical harmonics to describe a magnetic moment configuration and partial spectra from the expansion coefficients. We discuss that the lowest-order partial spectrum is insufficient to discriminate the magnetic structures with different magnetic anisotropy, and a higher-order partial spectrum is required in general to differentiate detailed magnetic structures on the same atomic configuration. We then introduce the fourth-order partial spectrum and evaluate the discrimination performance for different magnetic structures, mainly focusing on the difference in magnetic symmetry. The modified partial spectra that are defined not to reflect the difference of magnetic anisotropy are also useful in evaluating magnetic structures obtained from the first-principles calculations performed without spin-orbit coupling. We apply the present method to the symmetry-classified magnetic structures for the crystals of Mn3Ir and Mn3Sn, which are known to exhibit anomalous transport under the antiferromagnetic order, and examine the discrimination performance of the descriptor for different magnetic structures on the same crystal.
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Funding Information: This research is supported by JSPS KAKENHI Grants No. JP19H01842, No. JP19K03752, No. JP20H05262, No. JP20K05299, No. JP20K21067, No. JP21H01789, No. JP21H04437, No. JP21H01031, No. JP22H00290, No. JP23K03288, No. JP23H00091, and by JST PRESTO Grants No. JPMJPR17N8 and No. JPMJPR20L7. We also acknowledge the use of supercomputing system, MASAMUNE-IMR, at CCMS, IMR, Tohoku University in Japan. Publisher Copyright: © 2023 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.
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Suzuki, M T, Nomoto, T, Morooka, E V, Yanagi, Y & Kusunose, H 2023, 'High-performance descriptor for magnetic materials : Accurate discrimination of magnetic structure', Physical Review B, vol. 108, no. 1, 014403, pp. 1-11. https://doi.org/10.1103/PhysRevB.108.014403